[3-(2-methylpropylsulfonyl)phenyl] methanesulfonate

C11H16O5S2 — CID 14014399

IUPAC[3-(2-methylpropylsulfonyl)phenyl] methanesulfonate
SMILESCC(C)CS(=O)(=O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C11H16O5S2/c1-9(2)8-18(14,15)11-6-4-5-10(7-11)16-17(3,12)13/h4-7,9H,8H2,1-3H3
InChIKeyZDTAUHDUCQQJIG-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.45
Rot. Bonds5

About [3-(2-methylpropylsulfonyl)phenyl] methanesulfonate

[3-(2-methylpropylsulfonyl)phenyl] methanesulfonate (PubChem CID 14014399) has the molecular formula C11H16O5S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is [3-(2-methylpropylsulfonyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-(2-methylpropylsulfonyl)phenyl] methanesulfonate
PubChem CID14014399
Molecular FormulaC11H16O5S2
Molecular Weight292.38 g/mol
Exact Mass292.04
IUPAC Name[3-(2-methylpropylsulfonyl)phenyl] methanesulfonate
SMILESCC(C)CS(=O)(=O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C11H16O5S2/c1-9(2)8-18(14,15)11-6-4-5-10(7-11)16-17(3,12)13/h4-7,9H,8H2,1-3H3
InChIKeyZDTAUHDUCQQJIG-UHFFFAOYSA-N
XLogP1.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-methylpropylsulfonyl)benzoate
CID 118342719
CID 158859249
CID 158859249
[3-(1-hydroxyethyl)phenyl] methanesulfonate
CID 75220208
3-(2-methylpropylsulfonyl)pyridine
CID 166834776
(3-methylsulfonyloxyphenyl)methyl methanesulfonate
CID 59304405
[3-(3-oxobutan-2-yl)phenyl] methanesulfonate
CID 23034348
[4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate
CID 22336466
(2S)-1-(3-ethylsulfonylphenoxy)propan-2-ol
CID 175231435
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
[3-(trifluoromethoxy)phenyl] methanesulfonate
CID 18424473
N-[2-(3-ethylsulfonylphenoxy)ethyl]-2-methylpropan-1-amine
CID 167136329

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropylsulfonyl)phenyl] methanesulfonate?
The IUPAC name of [3-(2-methylpropylsulfonyl)phenyl] methanesulfonate (CID 14014399) is [3-(2-methylpropylsulfonyl)phenyl] methanesulfonate.
What is the SMILES notation for [3-(2-methylpropylsulfonyl)phenyl] methanesulfonate?
The canonical SMILES for [3-(2-methylpropylsulfonyl)phenyl] methanesulfonate is CC(C)CS(=O)(=O)c1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of [3-(2-methylpropylsulfonyl)phenyl] methanesulfonate?
The InChIKey is ZDTAUHDUCQQJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S2/c1-9(2)8-18(14,15)11-6-4-5-10(7-11)16-17(3,12)13/h4-7,9H,8H2,1-3H3.
What are the key properties of [3-(2-methylpropylsulfonyl)phenyl] methanesulfonate?
[3-(2-methylpropylsulfonyl)phenyl] methanesulfonate has a molecular weight of 292.38 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropylsulfonyl)phenyl] methanesulfonate is sourced from PubChem (CID 14014399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).